3168637
  -OEChem-05042412192D

 49 51  0     0  0  0  0  0  0999 V2000
    7.4128    1.6162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.3682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8408    4.5862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2437    0.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896    1.3502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    0.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.4083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0774    2.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6707    3.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0719    2.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2530    3.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2585    3.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6597    2.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8353    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535   -0.1939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.8232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1595    0.0793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7418    0.7838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0541    3.1375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3241    1.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0063    4.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763    2.7988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.3962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.6232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7705    3.8651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4519    4.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9001    5.0983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 24  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 13  2  0  0  0  0
  5 25  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 37  1  0  0  0  0
  9 18  1  0  0  0  0
  9 24  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 39  1  0  0  0  0
 22 26  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  2  0  0  0  0
 23 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3168637

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAACAyF1gKz15LIFAisASVydACC+KlhKjkJiBU3bIiOJjrk9ZuFMChs1BPY6CewQAAAAEAAAAAAEAAAgAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[[(4-methoxyanilino)-sulfanylidenemethyl]amino]-4-thiazolyl]-N-(2-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazol-4-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-methoxyphenyl)-2-[2-[(4-methoxyphenyl)thiocarbamoylamino]thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O3S2/c1-26-15-9-7-13(8-10-15)21-19(28)24-20-22-14(12-29-20)11-18(25)23-16-5-3-4-6-17(16)27-2/h3-10,12H,11H2,1-2H3,(H,23,25)(H2,21,22,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
REXBSCYLXSZSMP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
428.09768286

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
428.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=S)NC2=NC(=CS2)CC(=O)NC3=CC=CC=C3OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=S)NC2=NC(=CS2)CC(=O)NC3=CC=CC=C3OC

> <PUBCHEM_CACTVS_TPSA>
145

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.09768286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  15  8
1  16  8
11  16  8
12  14  8
12  17  8
14  19  8
17  20  8
18  22  8
18  23  8
19  21  8
20  21  8
22  26  8
23  27  8
25  26  8
25  27  8
7  11  8
7  15  8

$$$$